Re: [gmx-users] QMMM with GROMACS and DFTB3

[dgfd dgdfg]

It seems that ORCA compatible with latest GROMACS if I correctly understand 
meaning of "//". Look in  CMakeCache.txt file in the installer.

//QM package for QM/MM. Pick one of: none, gaussian, mopac, gamess,
// orca
GMX_QMMM_PROGRAM:STRING=None


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Re: [gmx-users] QMMM with GROMACS and DFTB3

[dgfd dgdfg]

Im am also starting to perform QM/MM in GROMACS for dyes in ground and excited 
states in supramolecules, but didn't decided yet what QM package (MOPAC, ORCA 
or GAMESS-US) will be. But aware of calculation speed of DFT QM in 
non-empirical methods for average-size molecules I suppose that needed for MD 
number of steps (~10^6) willl be completely unaccesible. If ORCA will work with 
latest GROMACS I shall inform.
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Re: [gmx-users] QMMM with GROMACS and DFTB3

[S M Bargeen Turzo]

Thanks. I found in the ORCA manual(8.14.1) that ORCA can only be interfaced
with 4.0.4 up to version 4.5.5 of GROMACS and nothing is mentioned about
2016 and/or 2018.
​​When you ask about the speed of calculation, I am not exactly sure what
you mean by that. If you are asking how big my system is, then it contains
about 13870 atoms, it is a protein and a small molecule. Interested to find
reaction pathway through QM/MM optimization(geometry opt, transition state
opt).


On Tue, Mar 27, 2018 at 5:20 AM, <
gromacs.org_gmx-users-requ...@maillist.sys.kth.se> wrote:

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>1. Re: Confusions about rlist>=rcoulomb and rlist>=rvdw in the
>   mdp options in Gromacs 2016 (or 2018) user guide?? (Szil?rd P?ll)
>2. Re: cudaMallocHost filed: unknown error (Szil?rd P?ll)
>3. QMMM with GROMACS and DFTB3 (S M Bargeen Turzo)
>4. Re: QMMM with GROMACS and DFTB3 (dgfd dgdfg)
>5. Umbrella sampling: window distance - harmonic force constant
>   (Hermann, Johannes)
>6. Box shape changing from rectangle to parallelogram at NVT
>   (Marlon Sidore)
>
>
> --
>
> Message: 1
> Date: Mon, 26 Mar 2018 15:27:03 +0200
> From: Szil?rd P?ll 
> To: Discussion list for GROMACS users 
> Cc: Discussion list for GROMACS users
> 
> Subject: Re: [gmx-users] Confusions about rlist>=rcoulomb and
> rlist>=rvdw in the mdp options in Gromacs 2016 (or 2018) user
> guide??
> Message-ID:
>  5ojbmzx...@mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> rlist >= rcoulomb / rvdw is the correct one, the list cutoff has to be
> at least as long as the longest of the interaction cut-offs.
> --
> Szil?rd
>
>
> On Mon, Mar 26, 2018 at 1:05 PM, huolei peng 
> wrote:
> > In the user guide of Gromacs 2016 (or 2018), it shows " rlist>=rcoulomb "
> >  or "rlist>=rvdw" in several places (see the links below), which are in
> > contrast to those in version of 5.15.  Are those changes due to typos?
> > Thanks.
> >
> >
> > http://manual.gromacs.org/documentation/2016-current/
> user-guide/mdp-options.html
> >
> > http://manual.gromacs.org/documentation/current/user-
> guide/mdp-options.html
> >
> > http://manual.gromacs.org/documentation/5.1-current/
> user-guide/mdp-options.html
> >
> >
> >
> > Best,
> >
> > Peng
> > --
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> --
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> Message: 2
> Date: Mon, 26 Mar 2018 15:29:35 +0200
> From: Szil?rd P?ll 
> To: Discussion list for GROMACS users 
> Subject: Re: [gmx-users] cudaMallocHost filed: unknown error
> Message-ID:
> 

Re: [gmx-users] QMMM with GROMACS and DFTB3

[dgfd dgdfg]

http://wwwuser.gwdg.de/~ggroenh/qmmm.html  
or
8.13.1 ORCA and Gromacs chapter
in orca4 manual.

What will be the speed of calculation?
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[gmx-users] QMMM with GROMACS and DFTB3

[S M Bargeen Turzo]

Hello everyone,

I was wondering if GROMACS 2016(or 2018) can be interfaced with any QM
program like GAMESS-US or ORCA.
So far from my searches I found out that it can be done using GROMACS
version 5 and DFTB3 according to this website:
http://cbp.cfn.kit.edu/joomla/index.php/downloads/18-gromacs-with-qm-mm-using-dftb3

However the official gromacs website does not mention anything about DFTB3
or ORCA, so I need some guidance here regarding which version of GROMACS
should I be compiling with which QM program.


Thanks
-Bargeen
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